1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid

C12H23NO6S2 — CID 122070160

IUPAC1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid
SMILESCC(C)(CCS(=O)(=O)N1CCCCC1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H23NO6S2/c1-12(2,20(3,16)17)7-9-21(18,19)13-8-5-4-6-10(13)11(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyPCMZQKGULIPAQY-UHFFFAOYSA-N
MW341.45 g/mol
LogP0.47
Rot. Bonds6

About 1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid

1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid (PubChem CID 122070160) has the molecular formula C12H23NO6S2 and a molecular weight of 341.45 g/mol. Its IUPAC name is 1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid
PubChem CID122070160
Molecular FormulaC12H23NO6S2
Molecular Weight341.45 g/mol
Exact Mass341.10
IUPAC Name1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid
SMILESCC(C)(CCS(=O)(=O)N1CCCCC1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C12H23NO6S2/c1-12(2,20(3,16)17)7-9-21(18,19)13-8-5-4-6-10(13)11(14)15/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyPCMZQKGULIPAQY-UHFFFAOYSA-N
XLogP0.47
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid (CID 122070160) is 1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid is CC(C)(CCS(=O)(=O)N1CCCCC1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid?
The InChIKey is PCMZQKGULIPAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO6S2/c1-12(2,20(3,16)17)7-9-21(18,19)13-8-5-4-6-10(13)11(14)15/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid?
1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid has a molecular weight of 341.45 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-3-methylsulfonylbutyl)sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 122070160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).